smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[C@@H]1C[N@H+](C)CCO1 ZINC000610907175 1186259266 /nfs/dbraw/zinc/25/92/66/1186259266.db2.gz YTLNLCWWSVQOMV-SCRDCRAPSA-N 1 1 380.401 0.628 10 5 GCBEMO C[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[C@@H]1C[N@@H+](C)CCO1 ZINC000610907175 1186259271 /nfs/dbraw/zinc/25/92/71/1186259271.db2.gz YTLNLCWWSVQOMV-SCRDCRAPSA-N 1 1 380.401 0.628 10 5 GCBEMO C[C@@H]1C[C@H](NC(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000524651328 1196613528 /nfs/dbraw/zinc/61/35/28/1196613528.db2.gz NWWFEJKTNMJNPU-CHWSQXEVSA-N 1 1 384.458 0.862 10 5 GCBEMO CC1(C)CN(C(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC[N@@H+]1CCO ZINC000614894452 1197485001 /nfs/dbraw/zinc/48/50/01/1197485001.db2.gz DHQINVYQYICHKT-CYBMUJFWSA-N 1 1 394.428 0.708 10 5 GCBEMO 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O=C(N[C@H]1CCC[N@H+](CCCO)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378749 1197058346 /nfs/dbraw/zinc/05/83/46/1197058346.db2.gz XRBZAPYRSLWOBK-KBPBESRZSA-N 1 1 394.428 0.755 10 5 GCBEMO O=C(N[C@H]1CCC[N@H+](CCCO)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378758 1197058789 /nfs/dbraw/zinc/05/87/89/1197058789.db2.gz XRBZAPYRSLWOBK-UONOGXRCSA-N 1 1 394.428 0.755 10 5 GCBEMO COC(=O)[C@H](C)NC(=O)c1ccc(N2CC[N@@H+]3CCOC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000543450550 1199751344 /nfs/dbraw/zinc/75/13/44/1199751344.db2.gz KVJUVBLUNUONDC-JSGCOSHPSA-N 1 1 392.412 0.407 10 5 GCBEMO COC(=O)[C@H](C)NC(=O)c1ccc(N2CC[N@H+]3CCOC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000543450550 1199751347 /nfs/dbraw/zinc/75/13/47/1199751347.db2.gz KVJUVBLUNUONDC-JSGCOSHPSA-N 1 1 392.412 0.407 10 5 GCBEMO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)s1 ZINC000261690215 530191170 /nfs/dbraw/zinc/19/11/70/530191170.db2.gz KPJADSKEQGZFCQ-MRVPVSSYSA-N 1 1 388.393 0.771 10 5 GCBEMO CN(C)c1[nH+]cc(CNC(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)n1C ZINC000511216328 1186733848 /nfs/dbraw/zinc/73/38/48/1186733848.db2.gz QYIDKZZJPXURPS-GFCCVEGCSA-N 1 1 390.400 0.908 10 5 GCBEMO C[C@H](C(=O)NC1CCCC1)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000174779796 1187764510 /nfs/dbraw/zinc/76/45/10/1187764510.db2.gz DPQCIKKBPCBGLF-PBHICJAKSA-N 1 1 394.476 0.217 10 5 GCBEMO O=C(NCC[N@H+]1CCCOCC1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000474309863 1196107698 /nfs/dbraw/zinc/10/76/98/1196107698.db2.gz JXXSKWHXJJDHBN-ZDUSSCGKSA-N 1 1 380.401 0.631 10 5 GCBEMO C[C@@H](CNC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)C[NH+]1CCOCC1 ZINC000523393607 1196519475 /nfs/dbraw/zinc/51/94/75/1196519475.db2.gz JWPFSRZMHLQSHR-UONOGXRCSA-N 1 1 394.428 0.877 10 5 GCBEMO C[C@H](CNC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)C[NH+]1CCOCC1 ZINC000523393608 1196520022 /nfs/dbraw/zinc/52/00/22/1196520022.db2.gz JWPFSRZMHLQSHR-ZIAGYGMSSA-N 1 1 394.428 0.877 10 5 GCBEMO CCOC(=O)[C@H]1C[N@@H+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC12COC2 ZINC000451123728 1196973589 /nfs/dbraw/zinc/97/35/89/1196973589.db2.gz FDAINZOJXJFDNI-GOEBONIOSA-N 1 1 380.397 0.846 10 5 GCBEMO CC(C)(O)C[NH+]1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000520360545 1197110487 /nfs/dbraw/zinc/11/04/87/1197110487.db2.gz VKNZYZOOAAGJNV-ZDUSSCGKSA-N 1 1 394.428 0.708 10 5 GCBEMO CC(C)(O)C[NH+]1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000520360544 1197110656 /nfs/dbraw/zinc/11/06/56/1197110656.db2.gz VKNZYZOOAAGJNV-CYBMUJFWSA-N 1 1 394.428 0.708 10 5 GCBEMO C[C@@H]1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC[N@@H+]1CCO ZINC000187292604 1184839107 /nfs/dbraw/zinc/83/91/07/1184839107.db2.gz RUEKJWHDGBLTEY-CYBMUJFWSA-N 1 1 392.412 0.808 10 5 GCBEMO C[C@@H]1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC[N@H+]1CCO ZINC000187292604 1184839115 /nfs/dbraw/zinc/83/91/15/1184839115.db2.gz RUEKJWHDGBLTEY-CYBMUJFWSA-N 1 1 392.412 0.808 10 5 GCBEMO 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O=C(N[C@@H]1CCC[N@H+](CCCO)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378757 1197058192 /nfs/dbraw/zinc/05/81/92/1197058192.db2.gz XRBZAPYRSLWOBK-KGLIPLIRSA-N 1 1 394.428 0.755 10 5 GCBEMO C[NH+]1CCN(C(=O)CC2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000170999856 1200178063 /nfs/dbraw/zinc/17/80/63/1200178063.db2.gz WGZMCEFJINDRGT-UHFFFAOYSA-N 1 1 378.433 0.194 10 5 GCBEMO COCC[N@H+]1CC[C@@H](NC(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)C1 ZINC000518941298 1195348013 /nfs/dbraw/zinc/34/80/13/1195348013.db2.gz PPVHJWUTWSZKKM-CHWSQXEVSA-N 1 1 380.401 0.629 10 5 GCBEMO CCOCC[NH+]1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000521127092 1195966411 /nfs/dbraw/zinc/96/64/11/1195966411.db2.gz GBLRTUBNBZIDAT-AWEZNQCLSA-N 1 1 394.428 0.973 10 5 GCBEMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000444387118 1196453094 /nfs/dbraw/zinc/45/30/94/1196453094.db2.gz WDYHULDYBXRSKS-OLZOCXBDSA-N 1 1 380.401 0.317 10 5 GCBEMO C[C@H]1C[C@H](NC(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000524651330 1196613334 /nfs/dbraw/zinc/61/33/34/1196613334.db2.gz NWWFEJKTNMJNPU-QWHCGFSZSA-N 1 1 384.458 0.862 10 5 GCBEMO C[C@@H]1CN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C)C[N@H+]1C ZINC000509658353 1196736121 /nfs/dbraw/zinc/73/61/21/1196736121.db2.gz PNIXJSKBMJDCKX-OLZOCXBDSA-N 1 1 384.458 0.814 10 5 GCBEMO C[C@@H]1C[N@@H+](C)[C@H](C)CN1C(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000509658352 1196736239 /nfs/dbraw/zinc/73/62/39/1196736239.db2.gz PNIXJSKBMJDCKX-CHWSQXEVSA-N 1 1 384.458 0.814 10 5 GCBEMO COc1cc(C[N@@H+]2CC[C@H](NC(=O)Cn3cnc([N+](=O)[O-])n3)C2)cc(OC)c1 ZINC000531033633 1197039649 /nfs/dbraw/zinc/03/96/49/1197039649.db2.gz VJNKKOOAFNUHBR-ZDUSSCGKSA-N 1 1 390.400 0.594 10 5 GCBEMO COc1cc(C[N@H+]2CC[C@H](NC(=O)Cn3cnc([N+](=O)[O-])n3)C2)cc(OC)c1 ZINC000531033633 1197039653 /nfs/dbraw/zinc/03/96/53/1197039653.db2.gz VJNKKOOAFNUHBR-ZDUSSCGKSA-N 1 1 390.400 0.594 10 5 GCBEMO 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O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](N2CC[NH2+]CC2)C(F)(F)F)s1 ZINC000261690221 530191496 /nfs/dbraw/zinc/19/14/96/530191496.db2.gz KPJADSKEQGZFCQ-QMMMGPOBSA-N 1 1 388.393 0.771 10 5 GCBEMO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[C@H]1C[N@H+](C)CCO1 ZINC000610907176 1186259089 /nfs/dbraw/zinc/25/90/89/1186259089.db2.gz YTLNLCWWSVQOMV-SGMGOOAPSA-N 1 1 380.401 0.628 10 5 GCBEMO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[C@H]1C[N@@H+](C)CCO1 ZINC000610907176 1186259091 /nfs/dbraw/zinc/25/90/91/1186259091.db2.gz YTLNLCWWSVQOMV-SGMGOOAPSA-N 1 1 380.401 0.628 10 5 GCBEMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1 ZINC000127508835 1186509399 /nfs/dbraw/zinc/50/93/99/1186509399.db2.gz RJMIYBAJRRXSJX-AWEZNQCLSA-N 1 1 392.412 0.976 10 5 GCBEMO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@H]1CC[N@H+](C2CC2)C1 ZINC000517494105 1195186403 /nfs/dbraw/zinc/18/64/03/1195186403.db2.gz UDLSTJVTDIJDGX-CYBMUJFWSA-N 1 1 396.469 0.864 10 5 GCBEMO 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